Jahn-Teller coupling constants in the framework of the angular overlap model
โ Scribed by M. Bacci
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 391 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Within the framework of the angular overlap model the matrix elements of the linear Jahn-TeUer operator may easily be calculated in the weak-field basis in terms of simple operator equivalents. The method is applied to the calculation of the (MjI ~ V/~QIM'j> matrix elements for the ILS.ffvIj) ground
The WSO~I:III~L' Karnnn profdc of the Jahn-Teller coupled vibrations has been investigated in croconntc ion, both cxperi-mcntAly and thcoreticolly. A good qualltativc a\_grcement between theory .~nd cxpcriment is found for two non-totally symmctrlc vhation~ which are taken Into xcount in the thcorc
A description of the calculation of the paramagnctrc principal suweptlbdltles for f"-clectron systems with arbitrary hgand-fields i$ gvcn.
The p-proton hypertine coupling constants in S-substituted ethyl radicals CH2-CH2-X (X=CHJ, NH2, OH, F, SiH9, PH2, SH, Cl) were computed as a function of the rotational angle (Y about the C.C, bond by ab initio calculations at the UHF/DZ+d level. They follow the relation aHg (0,a) =A+ B cos\*O + Cco